2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one

C12H11N3O3 — CID 135932530

IUPAC2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
SMILESCC(C)=Cc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C12H11N3O3/c1-7(2)5-11-13-10-4-3-8(15(17)18)6-9(10)12(16)14-11/h3-6H,1-2H3,(H,13,14,16)
InChIKeyYWGRLXCFPSGFTD-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.25
Rot. Bonds2

About 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one

2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one (PubChem CID 135932530) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
PubChem CID135932530
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
SMILESCC(C)=Cc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C12H11N3O3/c1-7(2)5-11-13-10-4-3-8(15(17)18)6-9(10)12(16)14-11/h3-6H,1-2H3,(H,13,14,16)
InChIKeyYWGRLXCFPSGFTD-UHFFFAOYSA-N
XLogP2.25
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
CID 158744386
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
CID 135470796
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137048480
4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
CID 135738534
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
CID 135788542
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one (CID 135932530) is 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one is CC(C)=Cc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1.
What is the InChIKey of 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is YWGRLXCFPSGFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-7(2)5-11-13-10-4-3-8(15(17)18)6-9(10)12(16)14-11/h3-6H,1-2H3,(H,13,14,16).
What are the key properties of 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one?
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 245.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135932530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).